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d28b9818bb
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working changes to fix bitorsion
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2022-03-30 13:02:15 -06:00 |
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9162d8842d
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debugging
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2022-03-30 11:20:33 -06:00 |
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841931b92b
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fleshing out bitorsion fix
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2022-03-29 14:09:17 -06:00 |
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9b53bd0fbf
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bitorsion fix
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2022-03-29 09:45:24 -06:00 |
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365f5f7ad7
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tweaks
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2022-03-28 15:24:19 -06:00 |
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0b2eda5f1d
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doc page edits
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2022-03-24 08:43:27 -06:00 |
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ab82590437
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change name of 2 new fixes to include amoeba
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2022-03-15 13:40:29 -06:00 |
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7a32832b88
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bug fixes
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2022-03-15 09:35:42 -06:00 |
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1d86b3e270
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reading of bitorsion data file
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2022-03-14 18:08:14 -06:00 |
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1dda3055c2
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enable tinker2lmp.py to generate bitorsions
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2022-03-14 14:31:03 -06:00 |
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b48d35d3db
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initial version of fix bitorsion
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2022-03-14 12:23:01 -06:00 |
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fd980e8fe0
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support for writing data files to fix pitorsion
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2022-03-11 11:12:59 -07:00 |
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f7f8deb70b
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amoeba vs hippo settings
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2022-03-11 07:24:18 -07:00 |
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90b33a1a3a
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changed bookkeeping of forces
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2022-03-10 16:41:58 -07:00 |
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0658844e04
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first working version of fix pitorsion
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2022-03-10 16:00:05 -07:00 |
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d5bc69f28b
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support for writing data files
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2022-03-09 17:41:42 -07:00 |
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bbe065e649
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initial version of fix pitorsion
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2022-03-09 15:37:19 -07:00 |
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844ea0ab8e
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UB testing
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2022-03-08 15:37:16 -07:00 |
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095ddbd370
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debugging
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2022-03-08 13:49:47 -07:00 |
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30f62cae09
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energy/virial tallying for UB bonds
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2022-03-08 13:41:16 -07:00 |
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c62f6a3ad0
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remove a data file with UB bonds
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2022-03-08 13:28:54 -07:00 |
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64becd5642
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move UB bonds to angle amoeba
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2022-03-08 13:28:11 -07:00 |
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7087dfc019
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bug fix for enumerating Urey-Bradley bonds
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2022-03-07 11:02:44 -07:00 |
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5c10b621b3
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add pitorion logic to new fix
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2022-03-07 10:31:09 -07:00 |
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60b7da84db
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add comment of something to check
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2022-03-04 13:56:55 -07:00 |
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85d4312703
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add pitorsions to tinker2lmp.py
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2022-03-04 13:52:04 -07:00 |
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4deeb15043
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new pitorsion class
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2022-03-04 09:36:58 -07:00 |
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1f456a447c
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add support for Urey-Bradley H-H bonds
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2022-03-03 09:23:33 -07:00 |
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75f60fc30a
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document improper amoeba better
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2021-12-20 13:16:36 -07:00 |
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6c85c7f7da
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tweak input test script
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2021-12-20 11:50:11 -07:00 |
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08c5644d68
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fixed bondangle cross term in angle amoeba potential
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2021-12-20 11:35:32 -07:00 |
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7bfc2f2b8f
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angle amoeba with cross-term
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2021-12-16 08:38:23 -07:00 |
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c479d78854
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add stretch-bend cross term
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2021-12-15 16:34:28 -07:00 |
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67f7e44688
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changes to angle and improper amoeba terms
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2021-12-15 11:44:38 -07:00 |
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161fdec540
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add improper amoeba class
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2021-12-10 12:52:11 -07:00 |
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657fcfa30d
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added support for dihedral (torsion) calcs
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2021-10-19 17:29:53 -06:00 |
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a2f62ae2db
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angles issue with angle vs anglep
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2021-10-19 16:10:51 -06:00 |
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7eba439388
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add special_bonds command to water examples
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2021-09-27 14:29:11 -06:00 |
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b6187b1989
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add null check to new 4d memory method
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2021-08-26 15:53:31 -06:00 |
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e857911088
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add null check to new 4d memory method
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2021-08-26 15:52:16 -06:00 |
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115d8d7c44
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update Tinker conversion tool
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2021-08-26 15:12:02 -06:00 |
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29d5505f43
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remove debug line
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2021-08-26 15:10:59 -06:00 |
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c0b31c4384
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remove unneeded file
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2021-08-26 15:10:10 -06:00 |
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9f46071226
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fix example problems
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2021-08-26 15:09:27 -06:00 |
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9c095e8d76
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new AMOEBA package
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2021-08-25 16:29:22 -06:00 |
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bed13d9c63
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simply example scripts
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2021-08-25 14:09:58 -06:00 |
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b2b807f9b9
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initial version of AMOEBA/HIPPO force field files
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2021-08-25 13:53:31 -06:00 |
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25d9d5dfff
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Merge pull request #2895 from rbberger/python_coverage_fix
Use .coveragerc to configure Python coverage reporting
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2021-08-24 14:07:23 -04:00 |
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8dd2428294
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Merge pull request #2891 from akohlmey/collected-small-changes
Collected small changes and bug fixes
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2021-08-24 13:34:20 -04:00 |
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0bb26ff296
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make fix qeq/reaxff/kk consistent with REAXFF package version
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2021-08-24 12:13:06 -04:00 |
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